ergo
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Functionality for computing the dipole moment of a molecule for a given density matrix. More...
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Functions | |
void | get_dipole_moment (const symmMatrix &densityMatrix, const BasisInfoStruct &basisInfo, mat::SizesAndBlocks const &matrix_size_block_info, std::vector< int > const &permutationHML, const Molecule &molecule, int logArea, const char *label) |
void | get_dipole_moment_fullmat (int n, const ergo_real *densityMatrix, const BasisInfoStruct &basisInfo, const Molecule &molecule, int logArea, const char *label) |
Functionality for computing the dipole moment of a molecule for a given density matrix.
void get_dipole_moment | ( | const symmMatrix & | densityMatrix, |
const BasisInfoStruct & | basisInfo, | ||
mat::SizesAndBlocks const & | matrix_size_block_info, | ||
std::vector< int > const & | permutationHML, | ||
const Molecule & | molecule, | ||
int | logArea, | ||
const char * | label | ||
) |
References compute_dipole_moment_onecoord(), do_output(), and LOG_CAT_INFO.
Referenced by SCF_restricted::compute_dipole_moment(), SCF_unrestricted::compute_dipole_moment(), and get_dipole_moment_fullmat().
void get_dipole_moment_fullmat | ( | int | n, |
const ergo_real * | densityMatrix, | ||
const BasisInfoStruct & | basisInfo, | ||
const Molecule & | molecule, | ||
int | logArea, | ||
const char * | label | ||
) |
References get_dipole_moment(), BasisInfoStruct::noOfBasisFuncs, and prepareMatrixSizesAndBlocks().
Referenced by do_CI().